PubChemLite - 1,1-diethylpropyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate (C27H32Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CCC(CC)(CC)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)N(C)C

InChI

InChI=1S/C27H32Cl2N2O5/c1-6-27(7-2,8-3)36-26(35)23(32)16-24(33)31(17-18-9-14-21(28)22(29)15-18)20-12-10-19(11-13-20)25(34)30(4)5/h9-15H,6-8,16-17H2,1-5H3

InChIKey

LIYYPGIEHPTICO-UHFFFAOYSA-N

Compound name

3-ethylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	535.17608	223.7
[M+Na]+	557.15802	227.4
[M-H]-	533.16152	231.9
[M+NH4]+	552.20262	231.3
[M+K]+	573.13196	224.5
[M+H-H2O]+	517.16606	216.2
[M+HCOO]-	579.16700	234.1
[M+CH3COO]-	593.18265	256.0
[M+Na-2H]-	555.14347	218.9
[M]+	534.16825	235.2
[M]-	534.16935	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.17608

223.7

[M+Na]+

557.15802

227.4

[M-H]-

533.16152

231.9

[M+NH4]+

552.20262

231.3

[M+K]+

573.13196

224.5

[M+H-H2O]+

517.16606

216.2

[M+HCOO]-

579.16700

234.1

[M+CH3COO]-

593.18265

256.0

[M+Na-2H]-

555.14347

218.9

[M]+

534.16825

235.2

[M]-

534.16935

235.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,1-diethylpropyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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